LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 2-d LJ flow simulation

dimension	2
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region		box block 0 20 0 10 -0.25 0.25
create_box	3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 420 atoms
  Time spent = 0.000395536 secs

mass		1 1.0
mass		2 1.0
mass		3 1.0

# LJ potentials

pair_style	lj/cut 1.12246
pair_coeff	* * 1.0 1.0 1.12246

# define groups

region	     1 block INF INF INF 1.25 INF INF
group	     lower region 1
60 atoms in group lower
region	     2 block INF INF 8.75 INF INF INF
group	     upper region 2
60 atoms in group upper
group	     boundary union lower upper
120 atoms in group boundary
group	     flow subtract all boundary
300 atoms in group flow

set	     group lower type 2
  60 settings made for type
set	     group upper type 3
  60 settings made for type

# initial velocities

compute	     mobile flow temp
velocity     flow create 1.0 482748 temp mobile
fix	     1 all nve
fix	     2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify   2 temp mobile

# Couette flow

velocity     lower set 0.0 0.0 0.0
velocity     upper set 3.0 0.0 0.0
fix	     3 boundary setforce 0.0 0.0 0.0
fix	     4 all enforce2d

# Poiseuille flow

#velocity     boundary set 0.0 0.0 0.0
#fix	     3 lower setforce 0.0 0.0 0.0
#fix	     4 upper setforce 0.0 NULL 0.0
#fix	     5 upper aveforce 0.0 -1.0 0.0
#fix	     6 flow addforce 0.5 0.0 0.0
#fix	     7 all enforce2d

# Run

timestep	0.003
thermo		500
thermo_modify	temp mobile
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

#dump		1 all atom 500 dump.flow

#dump		2 all image 100 image.*.jpg type type #		zoom 1.6 adiam 1.2
#dump_modify	2 pad 5

#dump		3 all movie 100 movie.mpg type type #		zoom 1.6 adiam 1.2
#dump_modify	3 pad 5

run		10000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.42246
  ghost atom cutoff = 1.42246
  binsize = 0.71123, bins = 37 32 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.047 | 3.047 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1            0            0   0.71190476   0.52314537    571.54286 
     500    1.0644427  -0.31382888            0   0.44395296    3.0013076    571.54286 
    1000            1  -0.42965445            0   0.28225032    2.9612165    571.54286 
    1500    1.0739874  -0.41189772            0   0.35267901    2.5621951    571.54286 
    2000            1  -0.40814263            0   0.30376214    2.9229587    571.54286 
    2500    1.1929729  -0.38735055            0   0.46193257    2.8337691    571.54286 
    3000            1  -0.44542386            0    0.2664809    2.7214531    571.54286 
    3500    1.1553179  -0.42687142            0   0.39560493    2.5109633    571.54286 
    4000            1  -0.40604742            0   0.30585734    2.7055928    571.54286 
    4500    1.1498154  -0.44055268            0   0.37800642    2.5561154    571.54286 
    5000            1  -0.41742254            0   0.29448222    2.4788457    571.54286 
    5500     1.014604  -0.42503236            0   0.29726906     2.579664    571.54286 
    6000            1  -0.41264837            0   0.29925639    2.5861705    571.54286 
    6500    1.1443238   -0.4392768            0   0.37537274    2.2801246    571.54286 
    7000            1  -0.38852754            0   0.32337722    2.3294037    571.54286 
    7500    1.0568142  -0.42350098            0   0.32885011    2.3953589    571.54286 
    8000            1     -0.39343            0   0.31847477    2.5701342    571.54286 
    8500    1.0872157  -0.46282796            0    0.3111661    2.2892446    571.54286 
    9000            1    -0.402333            0   0.30957177    2.4852035    571.54286 
    9500   0.99889786  -0.46870263            0   0.24241751    2.3763314    571.54286 
   10000            1  -0.43338695            0   0.27851782     2.405424    571.54286 
Loop time of 0.293461 on 1 procs for 10000 steps with 420 atoms

Performance: 8832531.296 tau/day, 34076.124 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.11085    | 0.11085    | 0.11085    |   0.0 | 37.77
Neigh   | 0.059952   | 0.059952   | 0.059952   |   0.0 | 20.43
Comm    | 0.010563   | 0.010563   | 0.010563   |   0.0 |  3.60
Output  | 0.00021076 | 0.00021076 | 0.00021076 |   0.0 |  0.07
Modify  | 0.089026   | 0.089026   | 0.089026   |   0.0 | 30.34
Other   |            | 0.02286    |            |       |  7.79

Nlocal:    420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    46 ave 46 max 46 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    952 ave 952 max 952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952
Ave neighs/atom = 2.26667
Neighbor list builds = 996
Dangerous builds = 0
Total wall time: 0:00:00
